furan-2-carboxylic acid;hexane

C11H18O3 — CID 157215891

IUPACfuran-2-carboxylic acid;hexane
SMILESCCCCCC.O=C(O)c1ccco1
InChIInChI=1S/C6H14.C5H4O3/c1-3-5-6-4-2;6-5(7)4-2-1-3-8-4/h3-6H2,1-2H3;1-3H,(H,6,7)
InChIKeyASKJBZPDVCWQBF-UHFFFAOYSA-N
MW198.26 g/mol
LogP3.56
Rot. Bonds4

About furan-2-carboxylic acid;hexane

furan-2-carboxylic acid;hexane (PubChem CID 157215891) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is furan-2-carboxylic acid;hexane.

Molecular Properties

Compound Namefuran-2-carboxylic acid;hexane
PubChem CID157215891
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namefuran-2-carboxylic acid;hexane
SMILESCCCCCC.O=C(O)c1ccco1
InChIInChI=1S/C6H14.C5H4O3/c1-3-5-6-4-2;6-5(7)4-2-1-3-8-4/h3-6H2,1-2H3;1-3H,(H,6,7)
InChIKeyASKJBZPDVCWQBF-UHFFFAOYSA-N
XLogP3.56
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of furan-2-carboxylic acid;hexane?
The IUPAC name of furan-2-carboxylic acid;hexane (CID 157215891) is furan-2-carboxylic acid;hexane.
What is the SMILES notation for furan-2-carboxylic acid;hexane?
The canonical SMILES for furan-2-carboxylic acid;hexane is CCCCCC.O=C(O)c1ccco1.
What is the InChIKey of furan-2-carboxylic acid;hexane?
The InChIKey is ASKJBZPDVCWQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.C5H4O3/c1-3-5-6-4-2;6-5(7)4-2-1-3-8-4/h3-6H2,1-2H3;1-3H,(H,6,7).
What are the key properties of furan-2-carboxylic acid;hexane?
furan-2-carboxylic acid;hexane has a molecular weight of 198.26 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-carboxylic acid;hexane is sourced from PubChem (CID 157215891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).